7-amino-4-(trimethyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 692716
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(c(nn(c1C)C)C)C1c2c(NC(=O)C1)nc(cc2)N
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C14H17N5O/c1-7-13(8(2)19(3)18-7)10-6-12(20)17-14-9(10)4-5-11(15)16-14/h4-5,10H,6H2,1-3H3,(H3,15,16,17,20)
• InChIKey: NGTJTJHMHMQFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(trimethyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(trimethylpyrazol-4-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.933994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49137402
• LogD (pH = 7.4): 0.8318298
• Log P: 0.83855015
• Molar Refractivity: 90.6446 cm^3
• Polarizability: 28.264767 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -2.03
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 1